Molecule

ID:117259

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃OS
Molecular Mass
185.24674
Exact Mass
185.06228299
Charge
0
InChI
InChI=1S/C7H11N3OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)
InChIKey
QGYUFKQRBNTDBT-UHFFFAOYSA-N
Canonic Smiles
CCCNC(=O)c1csc(n1)N
Isomeric Smiles
c1(nc(sc1)N)C(=O)NCCC
Calculated Properties
JChem
Acid pKa
14.714736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8267602
LogD (pH = 7.4)
0.8268584
Log P
0.82685965
Molar Refractivity
48.3158
Polarizability
17.688128
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation